International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

International Tables for Crystallography (2006). Vol. G, ch. 3.5, p. 143

Section 3.5.4. Development of the dictionary and supporting software

P. R. Mallinsona* and I. D. Brownb

aDepartment of Chemistry, University of Glasgow, Glasgow G12 8QQ, Scotland, and bBrockhouse Institute for Materials Research, McMaster University, Hamilton, Ontario, Canada L8S 4M1
Correspondence e-mail:  paul@chem.gla.ac.uk

3.5.4. Development of the dictionary and supporting software

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The first implementation of the dictionary appeared in a version of the XD program package (Koritsanszky et al., 2003[link]). Thus XD can read and write CIFs which include data items in the two categories described above (as well as, of course, items in the core CIF dictionary). It is envisaged that future developments to the rhoCIF dictionary will add features that are relevant to other widely used program packages. In the XD implementation, use was made of the CIFtbx library of Fortran functions for programming CIF applications (Hall & Bernstein, 1996[link]).

References

Hall, S. R. & Bernstein, H. J. (1996). CIF applications. V. CIFtbx2: extended tool box for manipulating CIFs. J. Appl. Cryst. 29, 598–603.
Koritsanszky, T., Richter, T., Macchi, P., Volkov, A., Gatti, C., Howard, S., Mallinson, P. R., Farrugia, L., Su, Z. & Hansen, N. K. (2003). XD. Computer program package for multipole refinement and topological analysis of electron densities from diffraction data. http://xd.chem.buffalo.edu .








































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